Original Paper

Journal of Molecular Modeling

, Volume 15, Issue 2, pp 197-201

First online:

A theoretical investigation of cytotoxic activity of celastroid triterpenoids

  • William N. SetzerAffiliated withDepartment of Chemistry, University of Alabama in Huntsville Email author 

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Quantum chemical calculations at the B3LYP/6-31G* level of theory have been carried out on 20 celastroid triterpenoids to obtain a set of molecular electronic properties and to correlate these with cytotoxic activities. The cytotoxic activities of these compounds can be roughly correlated with electronic effects related to nucleophilic addition to C(6) of the compounds: The energies of the frontier molecular orbitals (E HOMO and E LUMO), the HOMO-LUMO energy gap, the dipole moment, the charge on C(6), and the electrophilicity on C(6).


LUMO of Pristimerin.


Cytotoxicity Density functional theory Quinone-methide triterpenoids